return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-115.486967
Energy at 298.15K 
HF Energy-115.054053
Nuclear repulsion energy40.479750
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3926 3697 25.01      
2 A' 3187 3001 25.47      
3 A' 3064 2885 44.57      
4 A' 1561 1470 2.84      
5 A' 1524 1435 4.25      
6 A' 1423 1340 29.89      
7 A' 1126 1060 13.47      
8 A' 1093 1029 94.06      
9 A" 3120 2938 56.47      
10 A" 1547 1457 1.78      
11 A" 1208 1138 0.97      
12 A" 329 309 110.79      

Unscaled Zero Point Vibrational Energy (zpe) 11554.2 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 10879.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-31G(2df,p)
ABC
4.29904 0.83598 0.80635

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability